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Compound Detail

CHEMBL4515363

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CC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2c[nH]cn2)cc1-n1c(C)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4515363
Phase Preclinical
Structure Type MOL
InChI Key PEJFYDDLZSJMEP-YSURURNPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
2.26
ALogP
8
HBA
2
HBD
127.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O5
MW 423.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.82

Activity Summary

EC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2171
CHEMBL2366213
 EC50 6.25 6.25 556.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2171 EC50 = 556.0 nM 6.25 Cytotoxic activity against human NCI-H2171 cells assessed as reduction in cell v... -

Data from ChEMBL 36 via Core Engine